20-[[4-[[4-[2-[2-[2-[2-[2-[2-[(2S)-2-acetylpyrrolidin-1-yl]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]carbamoyl]cyclohexyl]methylamino]-20-oxoicosanoic acid

C51H89N5O14 — CID 58502944

IUPAC20-[[4-[[4-[2-[2-[2-[2-[2-[2-[(2S)-2-acetylpyrrolidin-1-yl]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]carbamoyl]cyclohexyl]methylamino]-20-oxoicosanoic acid
SMILESCC(=O)[C@@H]1CCCN1C(=O)COCCOCCNC(=O)COCCOCCNC(=O)CCC(NC(=O)C1CCC(CNC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)CC1)C(=O)O
InChIInChI=1S/C51H89N5O14/c1-40(57)44-19-18-30-56(44)48(61)39-70-36-34-68-32-29-53-47(60)38-69-35-33-67-31-28-52-46(59)27-26-43(51(65)66)55-50(64)42-24-22-41(23-25-42)37-54-45(58)20-16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17-21-49(62)63/h41-44H,2-39H2,1H3,(H,52,59)(H,53,60)(H,54,58)(H,55,64)(H,62,63)(H,65,66)/t41?,42?,43?,44-/m0/s1
InChIKeyADZFWOJKUNOPHS-DDVWZCGOSA-N
MW996.29 g/mol
LogP5.24
Rot. Bonds44

About 20-[[4-[[4-[2-[2-[2-[2-[2-[2-[(2S)-2-acetylpyrrolidin-1-yl]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]carbamoyl]cyclohexyl]methylamino]-20-oxoicosanoic acid

20-[[4-[[4-[2-[2-[2-[2-[2-[2-[(2S)-2-acetylpyrrolidin-1-yl]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]carbamoyl]cyclohexyl]methylamino]-20-oxoicosanoic acid (PubChem CID 58502944) has the molecular formula C51H89N5O14 and a molecular weight of 996.29 g/mol. Its IUPAC name is 20-[[4-[[4-[2-[2-[2-[2-[2-[2-[(2S)-2-acetylpyrrolidin-1-yl]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]carbamoyl]cyclohexyl]methylamino]-20-oxoicosanoic acid.

Molecular Properties

Compound Name20-[[4-[[4-[2-[2-[2-[2-[2-[2-[(2S)-2-acetylpyrrolidin-1-yl]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]carbamoyl]cyclohexyl]methylamino]-20-oxoicosanoic acid
PubChem CID58502944
Molecular FormulaC51H89N5O14
Molecular Weight996.29 g/mol
Exact Mass995.64
IUPAC Name20-[[4-[[4-[2-[2-[2-[2-[2-[2-[(2S)-2-acetylpyrrolidin-1-yl]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]carbamoyl]cyclohexyl]methylamino]-20-oxoicosanoic acid
SMILESCC(=O)[C@@H]1CCCN1C(=O)COCCOCCNC(=O)COCCOCCNC(=O)CCC(NC(=O)C1CCC(CNC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)CC1)C(=O)O
InChIInChI=1S/C51H89N5O14/c1-40(57)44-19-18-30-56(44)48(61)39-70-36-34-68-32-29-53-47(60)38-69-35-33-67-31-28-52-46(59)27-26-43(51(65)66)55-50(64)42-24-22-41(23-25-42)37-54-45(58)20-16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17-21-49(62)63/h41-44H,2-39H2,1H3,(H,52,59)(H,53,60)(H,54,58)(H,55,64)(H,62,63)(H,65,66)/t41?,42?,43?,44-/m0/s1
InChIKeyADZFWOJKUNOPHS-DDVWZCGOSA-N
XLogP5.24
TPSA265.30 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds44
Heavy Atoms70
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500996.29
LogP ≤ 55.24
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 20-[[4-[[4-[2-[2-[2-[2-[2-[2-[(2S)-2-acetylpyrrolidin-1-yl]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]carbamoyl]cyclohexyl]methylamino]-20-oxoicosanoic acid with MolForge

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Related Compounds

20-[[4-[[(1S)-1-carboxy-4-[2-(2-ethoxyethoxy)ethylamino]-4-oxobutyl]carbamoyl]cyclohexyl]methylamino]-20-oxoicosanoic acid
CID 122550514
CID 174004945
CID 174004945
16-[[4-[[(1S)-4-[2-[2-[2-[2-[(2-amino-4-bromo-3-oxobutan-2-yl)amino]-2-oxoethoxy]ethylamino]-2-oxoethoxy]ethylamino]-1-carboxy-4-oxobutyl]carbamoyl]cyclohexyl]methylamino]-16-oxohexadecanoic acid
CID 175185092
20-[[4-[[1-carboxy-4-hydroxy-4-[2-[2-[2-oxo-2-[2-[2-[2-oxo-2-(pentylamino)ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]butyl]carbamoyl]cyclohexyl]methylamino]-20-oxoicosanoic acid
CID 89131383
20-[[4-[[1-carboxy-4-[[(1S)-1-carboxy-4-(carboxymethylamino)-4-oxobutyl]amino]-4-oxobutyl]carbamoyl]cyclohexyl]methylamino]-20-oxoicosanoic acid
CID 170095541
20-[[4-[[(1S)-1-carboxy-4-[2-[2-[(2S)-2-[2-[2-[2-[[(2S)-6-[[2-[2-[2-[[2-[2-[2-[[(4S)-4-carboxy-4-[[4-[(19-carboxynonadecanoylamino)methyl]cyclohexanecarbonyl]amino]butanoyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-1-[[(5S)-5-carboxy-5-(phosphanylamino)pentyl]amino]-1-oxohexan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-hydroxyethoxy]ethoxy]ethylamino]-4-oxobutyl]carbamoyl]cyclohexyl]methylamino]-20-oxoicosanoic acid
CID 163530313
15-[[1-carboxy-4-oxo-4-[2-[2-[2-oxo-2-[2-[2-(propanoylamino)ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]butyl]amino]-15-oxopentadecanoic acid
CID 145401093
20-[[(1S)-1-carboxy-4-oxo-4-[2-[2-[2-oxo-2-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]butyl]amino]-20-oxoicosanoic acid;ethane
CID 144841873
16-[[(1S)-1-carboxy-4-oxo-4-[2-[2-[2-oxo-2-[2-[2-[2-oxo-2-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]butyl]amino]-16-oxohexadecanoic acid
CID 88946816
18-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-oxo-4-[2-[2-[2-oxo-2-[2-[2-[2-oxo-2-[2-[2-[2-oxo-2-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]butyl]amino]-4-oxobutyl]amino]-4-oxobutyl]amino]-4-oxobutyl]amino]-4-oxobutyl]amino]-18-oxooctadecanoic acid
CID 174282677
18-[[1-carboxy-4-oxo-4-[2-[2-[2-oxo-2-[2-[2-[2-oxo-2-[2-[2-[2-oxo-2-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]butyl]amino]-18-oxooctadecanoic acid
CID 89204643
18-[[(1S)-1-carboxy-4-[2-[2-[2-[2-[2-[2-[(3-methylcyclohexyl)amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-18-oxooctadecanoic acid
CID 129301708

Frequently Asked Questions

What is the IUPAC name of 20-[[4-[[4-[2-[2-[2-[2-[2-[2-[(2S)-2-acetylpyrrolidin-1-yl]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]carbamoyl]cyclohexyl]methylamino]-20-oxoicosanoic acid?
The IUPAC name of 20-[[4-[[4-[2-[2-[2-[2-[2-[2-[(2S)-2-acetylpyrrolidin-1-yl]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]carbamoyl]cyclohexyl]methylamino]-20-oxoicosanoic acid (CID 58502944) is 20-[[4-[[4-[2-[2-[2-[2-[2-[2-[(2S)-2-acetylpyrrolidin-1-yl]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]carbamoyl]cyclohexyl]methylamino]-20-oxoicosanoic acid.
What is the SMILES notation for 20-[[4-[[4-[2-[2-[2-[2-[2-[2-[(2S)-2-acetylpyrrolidin-1-yl]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]carbamoyl]cyclohexyl]methylamino]-20-oxoicosanoic acid?
The canonical SMILES for 20-[[4-[[4-[2-[2-[2-[2-[2-[2-[(2S)-2-acetylpyrrolidin-1-yl]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]carbamoyl]cyclohexyl]methylamino]-20-oxoicosanoic acid is CC(=O)[C@@H]1CCCN1C(=O)COCCOCCNC(=O)COCCOCCNC(=O)CCC(NC(=O)C1CCC(CNC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)CC1)C(=O)O.
What is the InChIKey of 20-[[4-[[4-[2-[2-[2-[2-[2-[2-[(2S)-2-acetylpyrrolidin-1-yl]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]carbamoyl]cyclohexyl]methylamino]-20-oxoicosanoic acid?
The InChIKey is ADZFWOJKUNOPHS-DDVWZCGOSA-N. The full InChI is InChI=1S/C51H89N5O14/c1-40(57)44-19-18-30-56(44)48(61)39-70-36-34-68-32-29-53-47(60)38-69-35-33-67-31-28-52-46(59)27-26-43(51(65)66)55-50(64)42-24-22-41(23-25-42)37-54-45(58)20-16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17-21-49(62)63/h41-44H,2-39H2,1H3,(H,52,59)(H,53,60)(H,54,58)(H,55,64)(H,62,63)(H,65,66)/t41?,42?,43?,44-/m0/s1.
What are the key properties of 20-[[4-[[4-[2-[2-[2-[2-[2-[2-[(2S)-2-acetylpyrrolidin-1-yl]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]carbamoyl]cyclohexyl]methylamino]-20-oxoicosanoic acid?
20-[[4-[[4-[2-[2-[2-[2-[2-[2-[(2S)-2-acetylpyrrolidin-1-yl]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]carbamoyl]cyclohexyl]methylamino]-20-oxoicosanoic acid has a molecular weight of 996.29 g/mol, XLogP of 5.24, 44 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 20-[[4-[[4-[2-[2-[2-[2-[2-[2-[(2S)-2-acetylpyrrolidin-1-yl]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]carbamoyl]cyclohexyl]methylamino]-20-oxoicosanoic acid is sourced from PubChem (CID 58502944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).